2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline

C16H22N6 — CID 22493367

IUPAC2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
SMILESCCCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIInChI=1S/C16H22N6/c1-2-3-10-22-16(20-12-21-22)13-6-4-5-7-14(13)19-11-15-17-8-9-18-15/h4-7,12,19H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyNKCHSAFUOLWUFI-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.16
Rot. Bonds7

About 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline

2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline (PubChem CID 22493367) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
PubChem CID22493367
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
SMILESCCCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIInChI=1S/C16H22N6/c1-2-3-10-22-16(20-12-21-22)13-6-4-5-7-14(13)19-11-15-17-8-9-18-15/h4-7,12,19H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyNKCHSAFUOLWUFI-UHFFFAOYSA-N
XLogP2.16
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline?
The IUPAC name of 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline (CID 22493367) is 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline.
What is the SMILES notation for 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline?
The canonical SMILES for 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline is CCCCn1ncnc1-c1ccccc1NCC1=NCCN1.
What is the InChIKey of 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline?
The InChIKey is NKCHSAFUOLWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-2-3-10-22-16(20-12-21-22)13-6-4-5-7-14(13)19-11-15-17-8-9-18-15/h4-7,12,19H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline?
2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline has a molecular weight of 298.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline is sourced from PubChem (CID 22493367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).